8-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydro-2H-1,4-benzoxazine

C14H15N5OS — CID 114354715

IUPAC8-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)c1nnc2sc(-c3cccc4c3OCCN4)nn12
InChIInChI=1S/C14H15N5OS/c1-8(2)12-16-17-14-19(12)18-13(21-14)9-4-3-5-10-11(9)20-7-6-15-10/h3-5,8,15H,6-7H2,1-2H3
InChIKeySDCFFPVAXVTNNX-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.78
Rot. Bonds2

About 8-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydro-2H-1,4-benzoxazine

8-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 114354715) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 8-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name8-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID114354715
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name8-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)c1nnc2sc(-c3cccc4c3OCCN4)nn12
InChIInChI=1S/C14H15N5OS/c1-8(2)12-16-17-14-19(12)18-13(21-14)9-4-3-5-10-11(9)20-7-6-15-10/h3-5,8,15H,6-7H2,1-2H3
InChIKeySDCFFPVAXVTNNX-UHFFFAOYSA-N
XLogP2.78
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-bromo-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114354667
4-iodo-2-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136885940
6-(2,6-dimethoxyphenyl)-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 39353991
4-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 17334054
8-phenyl-3,4-dihydro-2H-1,4-benzoxazine
CID 135217965
2,4-dichloro-6-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114354657
2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 107813644
6-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 51044394
6-[(2S)-oxolan-2-yl]-3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95559024
3-propan-2-yl-6-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 39350084
6-(2,3-difluorophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45490183
3-propan-2-yl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56869222

Frequently Asked Questions

What is the IUPAC name of 8-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 8-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydro-2H-1,4-benzoxazine (CID 114354715) is 8-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 8-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 8-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydro-2H-1,4-benzoxazine is CC(C)c1nnc2sc(-c3cccc4c3OCCN4)nn12.
What is the InChIKey of 8-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is SDCFFPVAXVTNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-8(2)12-16-17-14-19(12)18-13(21-14)9-4-3-5-10-11(9)20-7-6-15-10/h3-5,8,15H,6-7H2,1-2H3.
What are the key properties of 8-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydro-2H-1,4-benzoxazine?
8-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 301.38 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 114354715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).